{"id":839,"date":"2022-05-24T10:54:08","date_gmt":"2022-05-24T09:54:08","guid":{"rendered":"https:\/\/ri.itservices.manchester.ac.uk\/csf4\/?page_id=839"},"modified":"2025-03-26T15:31:02","modified_gmt":"2025-03-26T15:31:02","slug":"quantum-espresso","status":"publish","type":"page","link":"https:\/\/ri.itservices.manchester.ac.uk\/csf4\/software\/applications\/quantum-espresso\/","title":{"rendered":"Quantum Espresso"},"content":{"rendered":"<h2>Overview<\/h2>\n<p>Quantum Espresso is a suite of applications for performing electronic structure calculations using Density Functional Theory (DFT). At its core are two principal applications, PWscf and CP, for performing plane wave self-consistent field calculations and Carr-Parrinello molecular dynamics respectively. There are also applications for studying properties such as phonons and excitation spectra, as well as chemical reaction pathways. Version 6.7 is installed on CSF4.<\/p>\n<h2>Set up procedure<\/h2>\n<pre>\r\nmodule load quantumespresso\/6.7-iomkl-2020.02<\/pre>\n<h2>Running the application<\/h2>\n<h3>Serial batch job submission<\/h3>\n<p>The following batch script will launch a serial job and run the PWscf application, <code>pw.x<\/code>:<\/p>\n<pre>\r\n#!\/bin\/bash --login\r\n#$ -cwd               # App will run from current directory\r\n\r\nmodule load quantumespresso\/6.7-iomkl-2020.02\r\n\r\npw.x myqejob.in > myqejob.out\r\n<\/pre>\n<p>Submit the job to the queue by running <code>sbatch jobscript.sh<\/code>, where <code>jobscript.sh<\/code> is the name of your batch script.<\/p>\n<h3>Single node parallel batch job submission (2-32 cores)<\/h3>\n<p>The following batch script will request 8 cores and again run <code>pw.x<\/code>. To use multiple processes we need to launch the application with <code>mpirun<\/code>:<\/p>\n<pre>\r\n#!\/bin\/bash --login\r\n#SBATCH -p multicore     # (or --partition=multicore)\r\n#SBATCH -n 16            # (or --ntasks=16) Number of cores 2--40\r\n\r\nmodule load quantumespresso\/6.7-iomkl-2020.02\r\n\r\nmpirun pw.x myqejob.in > myqejob.out # No need to specify <code>-np<\/code>, mpirun will detect this\r\n<\/pre>\n<p>Again submit the job to the queue by running <code>sbatch jobscript.sh<\/code>, where <code>jobscript.sh<\/code> is the name of your batch script.<\/p>\n<h3>Multi-node parallel batch job submission (multiples of 24 cores, minimum 48)<\/h3>\n<p>Large DFT jobs can be very demanding, requiring the aggregate CPU resources and RAM of multiple nodes. The application is launched in exactly the same manner as before, but this time we request the <code>mpi-24-ib.pe<\/code> parallel environment:<\/p>\n<pre>\r\n#!\/bin\/bash --login\r\n#SBATCH -p multinode     # (or --partition=multinode)\r\n#SBATCH -n 80            # (or --ntasks=80) Number of cores 80 or more in multiples of 40\r\n\r\nmodule load quantumespresso\/6.7-iomkl-2020.02\r\n\r\nmpirun pw.x myqejob.in > myqejob.out # No need to specify <code>-np<\/code>, mpirun will detect this\r\n<\/pre>\n<p>Once again submit the job to the queue by running <code>sbatch jobscript.sh<\/code>, where <code>jobscript.sh<\/code> is the name of your batch script.<\/p>\n<h2>Further info<\/h2>\n<ul>\n<li><a href=\"https:\/\/www.quantum-espresso.org\/resources\/users-manual\">Quantum Espresso website<\/a><\/li>\n<\/ul>\n<h2>Updates<\/h2>\n<p>None.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Overview Quantum Espresso is a suite of applications for performing electronic structure calculations using Density Functional Theory (DFT). At its core are two principal applications, PWscf and CP, for performing plane wave self-consistent field calculations and Carr-Parrinello molecular dynamics respectively. There are also applications for studying properties such as phonons and excitation spectra, as well as chemical reaction pathways. Version 6.7 is installed on CSF4. Set up procedure module load quantumespresso\/6.7-iomkl-2020.02 Running the application Serial.. <a href=\"https:\/\/ri.itservices.manchester.ac.uk\/csf4\/software\/applications\/quantum-espresso\/\">Read more &raquo;<\/a><\/p>\n","protected":false},"author":1,"featured_media":0,"parent":49,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-839","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf4\/wp-json\/wp\/v2\/pages\/839","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf4\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf4\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf4\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf4\/wp-json\/wp\/v2\/comments?post=839"}],"version-history":[{"count":5,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf4\/wp-json\/wp\/v2\/pages\/839\/revisions"}],"predecessor-version":[{"id":844,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf4\/wp-json\/wp\/v2\/pages\/839\/revisions\/844"}],"up":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf4\/wp-json\/wp\/v2\/pages\/49"}],"wp:attachment":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf4\/wp-json\/wp\/v2\/media?parent=839"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}